5-(5-{[(3R,5S)-3,5-Dimethyl-1-Piperazinyl]Sulfonyl}-2-Ethoxyphenyl)-1-Methyl-7-[(1-Methyl-4-Nitro-1H-Imidazol-5-Yl)Sulfanyl]-3-Propyl-1H-Pyrazolo[4,3-D]Pyrimidine

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Formula C27H35N9O5S2
IUPAC Name 5-[5-[(3r,5s)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxy-phenyl]-1-methyl-7-(3-methyl-5-nitro-imidazol-3-ium-4-ylium-4-yl)sulfanyl-3-propyl-pyrazolo[4,3-d]pyrimidin-1-ium-5-ylium
Molecular Mass 629.754 g·mol−1
Heat of Formation -11.1 ± 16.7 kJ·mol−1
Dipole Moment 14.76 ± 1.08 D
Volume 726.01 Å 3
Surface Area 530.2 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -1.57 ± eV
Point Group Symmetry C1
InChIKey BKSGUKFLKLIEQV-CALCHBBNSA-N
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